Bethe-Salpeter kernel: Difference between revisions

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or you can give the numerical value of the GW scissor and conduction and valence streaching.
or you can give the numerical value of the GW scissor and conduction and valence streaching.


For this material appropriate velues are:
 
For hBN bulk put:
 
  % KfnQP_E
  1.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
 
For hBN-2D  put:
 
   % KfnQP_E
   % KfnQP_E
   1.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
   1.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim




Close in input file 03_bse_Ws.in and run the code
Close in input and run the code


  $ yambo -F 03_bse_Ws.in  (3D)
  $ yambo -F 03_bse_Ws.in  ( for 3D)


or  
or  
  $ yambo -F 03_bse_Ws_2D.in (2D)
  $ yambo -F 03_bse_Ws_2D.in (for 2D)

Revision as of 19:49, 16 March 2017

Create the input

$ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP   (for a 3D)

or

$ yambo -F 03_bse_Ws_2D.in -b -o b -k sex -V QP -r (for a 2D)


Open it and change some of the input variables

 BSENGexx=  30 Ry    # [BSK] Exchange components
 BSENGBlk=  2 Ry    # [BSK] Screened interaction block size

In the excitonic hamiltonian the GW energies are required. If you have already generated a ndb.QP database you can read it

KfnQPdb= " E < ./SAVE/ndb.QP "              # [EXTQP BSK BSS] Database

or you can give the numerical value of the GW scissor and conduction and valence streaching.


For hBN bulk put:

 % KfnQP_E
 1.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim

For hBN-2D put:

 % KfnQP_E
 1.00000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim


Close in input and run the code

$ yambo -F 03_bse_Ws.in  ( for 3D)

or

$ yambo -F 03_bse_Ws_2D.in (for 2D)